Home > Compound List > Compound details
162214456 molecular structure
click picture or here to close

4-methyl-2-{[(2E)-3-phenylprop-2-en-1-yl]amino}pentanoic acid hydrochloride

ChemBase ID: 120103
Molecular Formular: C15H22ClNO2
Molecular Mass: 283.79368
Monoisotopic Mass: 283.13390663
SMILES and InChIs

SMILES:
C(=O)(C(CC(C)C)NC/C=C/c1ccccc1)O.Cl
Canonical SMILES:
CC(CC(C(=O)O)NC/C=C/c1ccccc1)C.Cl
InChI:
InChI=1S/C15H21NO2.ClH/c1-12(2)11-14(15(17)18)16-10-6-9-13-7-4-3-5-8-13;/h3-9,12,14,16H,10-11H2,1-2H3,(H,17,18);1H/b9-6+;
InChIKey:
KSUNLWMVAPICLK-MLBSPLJJSA-N

Cite this record

CBID:120103 http://www.chembase.cn/molecule-120103.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-2-{[(2E)-3-phenylprop-2-en-1-yl]amino}pentanoic acid hydrochloride
IUPAC Traditional name
4-methyl-2-{[(2E)-3-phenylprop-2-en-1-yl]amino}pentanoic acid hydrochloride
Synonyms
2-(cinnamylamino)-4-methylpentanoic acid hydrochloride
PubChem SID
162214456
PubChem CID
51051828

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 51051828 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 2.2159982 
H Acceptors H Donor
LogD (pH = 5.5) 0.97117954  LogD (pH = 7.4) 0.9704182 
Log P 0.97128165  Molar Refractivity 73.8767 cm3
Polarizability 28.779255 Å3

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Salt Data
HCl expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle